4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C18H16F3N3S — CID 30945525

IUPAC4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SCc2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C18H16F3N3S/c1-12-7-8-16(13(2)9-12)24-11-22-23-17(24)25-10-14-5-3-4-6-15(14)18(19,20)21/h3-9,11H,10H2,1-2H3
InChIKeyRXLFHYXFRKFDMG-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.20
Rot. Bonds4

About 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 30945525) has the molecular formula C18H16F3N3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID30945525
Molecular FormulaC18H16F3N3S
Molecular Weight363.41 g/mol
Exact Mass363.10
IUPAC Name4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SCc2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C18H16F3N3S/c1-12-7-8-16(13(2)9-12)24-11-22-23-17(24)25-10-14-5-3-4-6-15(14)18(19,20)21/h3-9,11H,10H2,1-2H3
InChIKeyRXLFHYXFRKFDMG-UHFFFAOYSA-N
XLogP5.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 30945525) is 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is Cc1ccc(-n2cnnc2SCc2ccccc2C(F)(F)F)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is RXLFHYXFRKFDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3S/c1-12-7-8-16(13(2)9-12)24-11-22-23-17(24)25-10-14-5-3-4-6-15(14)18(19,20)21/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 363.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 30945525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).